2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole

C16H21ClN2O — CID 170150905

IUPAC2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole
SMILESClc1ccc(CC2=NCCN2)c(CC2CCOCC2)c1
InChIInChI=1S/C16H21ClN2O/c17-15-2-1-13(11-16-18-5-6-19-16)14(10-15)9-12-3-7-20-8-4-12/h1-2,10,12H,3-9,11H2,(H,18,19)
InChIKeyWHLKVGRTEJXRDA-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.85
Rot. Bonds4

About 2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole

2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole (PubChem CID 170150905) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole
PubChem CID170150905
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole
SMILESClc1ccc(CC2=NCCN2)c(CC2CCOCC2)c1
InChIInChI=1S/C16H21ClN2O/c17-15-2-1-13(11-16-18-5-6-19-16)14(10-15)9-12-3-7-20-8-4-12/h1-2,10,12H,3-9,11H2,(H,18,19)
InChIKeyWHLKVGRTEJXRDA-UHFFFAOYSA-N
XLogP2.85
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole (CID 170150905) is 2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole is Clc1ccc(CC2=NCCN2)c(CC2CCOCC2)c1.
What is the InChIKey of 2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole?
The InChIKey is WHLKVGRTEJXRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c17-15-2-1-13(11-16-18-5-6-19-16)14(10-15)9-12-3-7-20-8-4-12/h1-2,10,12H,3-9,11H2,(H,18,19).
What are the key properties of 2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole?
2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole has a molecular weight of 292.81 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-(oxan-4-ylmethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 170150905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).